[2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate

C23H26F3N7O2 — CID 155775584

About [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate

[2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 155775584) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 155775584
• Molecular Formula: C23H26F3N7O2
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.21
• IUPAC Name: [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate
• SMILES: Cn1ccc(-c2ccc(-c3cnc(N4CCC(NC(C)(C)C)C4)nn3)c(OC(=O)C(F)(F)F)c2)n1
• InChI: InChI=1S/C23H26F3N7O2/c1-22(2,3)28-15-7-10-33(13-15)21-27-12-18(29-30-21)16-6-5-14(17-8-9-32(4)31-17)11-19(16)35-20(34)23(24,25)26/h5-6,8-9,11-12,15,28H,7,10,13H2,1-4H3
• InChIKey: IBTXCPORKKAUOJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate (CID 155775584) is [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate is Cn1ccc(-c2ccc(-c3cnc(N4CCC(NC(C)(C)C)C4)nn3)c(OC(=O)C(F)(F)F)c2)n1.

What is the InChIKey of [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is IBTXCPORKKAUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-22(2,3)28-15-7-10-33(13-15)21-27-12-18(29-30-21)16-6-5-14(17-8-9-32(4)31-17)11-19(16)35-20(34)23(24,25)26/h5-6,8-9,11-12,15,28H,7,10,13H2,1-4H3.

What are the key properties of [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate?

[2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 489.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155775584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).